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Molecule
Isonipecotic Acid
CAS: 498-94-2 · C6H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 498-94-2
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
498-94-2
SMILES
O=C(O)C1CCNCC1
InChI Key
SRJOCJYGOFTFLH-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
Names and Synonyms
- Isonipecotic Acid Common Name
- 4-Piperidinecarboxylic acid Synonym
- Isonipecotic acid Synonym
- Hexahydroisonicotinic acid Synonym
- 4-Carboxypiperidine Synonym
- NSC 61049 Synonym
- Isonipecotinic acid Synonym
- Piperidin-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.15900000000002 g/mol | RDKit | |
| 129.159 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isonipecotic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SRJOCJYGOFTFLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 336 °C | CAS Common Chemistry |
| Name | 4-Piperidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.07060000000000005 | RDKit |
| 0.0706 | RDKit | |
| Molar Refractivity | 33.229499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 129.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 129.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
